X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FMD.F90;h=de0c4ab00c3328f8f20b74407e4c77f414c8cff2;hb=127919826a8abf12faa553258fc8d47b97a69497;hp=a03ce09fa0e1c14eb9c7bf460914581ec49896c4;hpb=d078e021535389d9b5a48b81a90e151b8978c724;p=unres4.git

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index a03ce09..de0c4ab 100644
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -1114,17 +1114,17 @@
       integer :: count,rstcount	!ilen,
 !el      external ilen
       character(len=50) :: tytul
-      integer :: maxcount_scale = 20
+      integer :: maxcount_scale = 30
 !el      common /gucio/ cm
 !el      real(kind=8),dimension(6*nres) :: stochforcvec	!(MAXRES6) maxres6=6*maxres
 !el      common /stochcalc/ stochforcvec
       integer :: itime,icount_scale,itime_scal,i,j,ifac_time
-      logical :: scale
+      logical :: scalel
       real(kind=8) :: epdrift,tt0,fac_time
 !
       if (.not.allocated(stochforcvec)) allocate(stochforcvec(6*nres))	!(MAXRES6) maxres6=6*maxres
 
-      scale=.true.
+      scalel=.true.
       icount_scale=0
       if (lang.eq.1) then
         call sddir_precalc
@@ -1141,8 +1141,9 @@
 #endif
       endif
       itime_scal=0
-      do while (scale)
+      do while (scalel)
         icount_scale=icount_scale+1
+!        write(iout,*) "icount_scale",icount_scale,scalel
         if (icount_scale.gt.maxcount_scale) then
           write (iout,*) &
             "ERROR: too many attempts at scaling down the time step. ",&
@@ -1204,7 +1205,8 @@
         call etotal(potEcomp)
 ! AL 4/17/17: Reduce the steps if NaNs occurred.
         if (potEcomp(0).gt.0.99e18 .or. isnan(potEcomp(0)).gt.0) then
-          d_time=d_time/2
+          d_time=d_time/10.0
+!          write (iout,*) "Tu jest problem",potEcomp(0),d_time
           cycle
         endif
 ! end change
@@ -1230,9 +1232,13 @@
         call max_accel
         amax=amax/(itime_scal+1)**2
         call predict_edrift(epdrift)
+!        write(iout,*) "amax=",amax,damax,epdrift,edriftmax,amax/(itime_scal+1)
+        scalel=.false.
+!        write (iout,*) "before enter if",scalel,icount_scale
         if (amax/(itime_scal+1).gt.damax .or. epdrift.gt.edriftmax) then
+!          write(iout,*) "I enter if"
 ! Maximum acceleration or maximum predicted energy drift exceeded, rescale the time step
-          scale=.true.
+          scalel=.true.
           ifac_time=dmax1(dlog(amax/damax),dlog(epdrift/edriftmax)) &
             /dlog(2.0d0)+1
           itime_scal=itime_scal+ifac_time
@@ -1348,7 +1354,6 @@
             endif
 #endif
           endif
-          scale=.false.
         endif
       enddo
 ! Calculate the kinetic and the total energy and the kinetic temperature
@@ -2555,6 +2560,7 @@
           if(dccart)then
            print *, 'Calling MINIM_DC'
            call minim_dc(etot,iretcode,nfun)
+           call int_from_cart1(.false.)
           else
            call geom_to_var(nvar,varia)
            print *,'Calling MINIMIZE.'